Compound Detail
CHEMBL249104
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Basic Information
| ChEMBL ID | CHEMBL249104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBFOQJUDSYRBDR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
2.78
ALogP
7
HBA
3
HBD
88.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
EC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 8.1 | 8.1 | 7.9 | 3 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Jurkat CHEMBL397 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 8.0 | nM | 8.1 | Inhibition of IKK-beta | 17540562 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophot... | 21708416 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 7.943 | nM | 8.1 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 450.0 | nM | 6.35 | Inhibition of IKKalpha | 17540562 |
| Jurkat | EC50 | = | 2400.0 | nM | 5.62 | Inhibition of LPS-induced TNFalpha production in Jurkat cells | 17540562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Jurkat | 2 |
| 21128601 | 10.1021/jm101195a | Unchecked | 2 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 21128601 | 10.1021/jm101195a | Cyclin-dependent kinase 7 | 1 |
| 21128601 | 10.1021/jm101195a | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 21128601 | 10.1021/jm101195a | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 21708416 | 10.1016/j.ejmech.2011.05.066 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 23501112 | 10.1016/j.ejmech.2013.01.045 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine